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. 2023 Jan 6;51(D1):D1373-D1380.
doi: 10.1093/nar/gkac956.

PubChem 2023 update

Sunghwan Kim  1 , Jie Chen  1 , Tiejun Cheng  1 , Asta Gindulyte  1 , Jia He  1 , Siqian He  1 , Qingliang Li  1 , Benjamin A Shoemaker  1 , Paul A Thiessen  1 , Bo Yu  1 , Leonid Zaslavsky  1 , Jian Zhang  1 , Evan E Bolton  1
Affiliations

PubChem 2023 update

Sunghwan Kim et al. Nucleic Acids Res. .

Abstract

PubChem (https://pubchem.ncbi.nlm.nih.gov) is a popular chemical information resource that serves a wide range of use cases. In the past two years, a number of changes were made to PubChem. Data from more than 120 data sources was added to PubChem. Some major highlights include: the integration of Google Patents data into PubChem, which greatly expanded the coverage of the PubChem Patent data collection; the creation of the Cell Line and Taxonomy data collections, which provide quick and easy access to chemical information for a given cell line and taxon, respectively; and the update of the bioassay data model. In addition, new functionalities were added to the PubChem programmatic access protocols, PUG-REST and PUG-View, including support for target-centric data download for a given protein, gene, pathway, cell line, and taxon and the addition of the 'standardize' option to PUG-REST, which returns the standardized form of an input chemical structure. A significant update was also made to PubChemRDF. The present paper provides an overview of these changes.

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Figures

Figure 1.
Figure 1.
Monthly unique users who visited PubChem. The statistics in this Figure include interactive users only and exclude programmatic users.
Figure 2.
Figure 2.
The Substance Record page for SID 415749124 (spizofurone) (https://pubchem.ncbi.nlm.nih.gov/substance/415749124). The patent identifiers associated with this chemical are listed in the ‘Depositor-Supplied Patent Identifiers’ section. The data presented in this section can be downloaded using the ‘Download’ button above the top-right corner of the patent table. Clicking the External ID link (16960361) directs to the Google Patents site, where the user can find additional information about these patents.
Figure 3.
Figure 3.
Effects of the ‘standardize’ operation of PUG-REST. This operation takes a chemical structure (given in a SMILES, InChI, or SDF) as an input, and returns its standardized form.
See this image and copyright information in PMC

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